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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La23Cd4Ir7 by Materials Project

La23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both La–Ir bond lengths are 2.92 Å. There are one shorter (3.72 Å) and one longer (3.77 Å) La–Cd bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.99 Å) and one longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.72 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Ir bond lengths. There are two shorter (3.64 Å) and one longer (3.67 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both La–Ir bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All La–Ir bond lengths are 2.99 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.93 Å) and two longer (3.68 Å) La–Ir bond lengths. The La–Cd bond length is 3.48 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.48 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All La–Ir bond lengths are 2.94 Å. All La–Cd bond lengths are 3.67 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight La atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Nanomolar Sensitivity Chirality Transfer from Designed Helical Repeat Proteins to Achiral CdS Nanorods

Bridging chirality across length scales with inorganic− organic hybrid materials is a rapidly expanding area of research. Here, we establish asymmetry at CdS nanorod (NR) interfaces using a designed helical repeat protein bearing four cysteine residues (DHR- 4Cys). Hydrophobic NRs are transferred into water with glycine, and then glycine is displaced by DHR-4Cys, leveraging the thiophilicity of cadmium. Circular dichroism (CD) in the visible, coincident with CdS electronic transitions, reveals a chiral DHR-4Cys:CdS interface. Here, the dissymmetry factor [g-factor = 4.5 × 10 −4 (short NRs) and 5.0 × 10 −4 (long NRs)] is weakly dependent on the NR length, and CD persists at nanomolar protein loadings. Additionally, control experiments demonstrate that DHR-4Cys:CdS NR chirality is dictated by the local coordination of Cys with no significant contribution from the chiral secondary structure of the protein (g-factors of short and long Cys:CdS NRs are 4.8 × 10 −4 and 4.0 × 10 −4 , respectively). Together with far-UV CD and transmission electron microscopy, which provide evidence of preserved protein structure, these results provide the first demonstration that a structurally defined protein can induce chirality in CdS nanocrystals while maintaining protein structure at biologically relevant concentrations.

Cadmium sulfide↗
DOE OSTI2023

Structural Characterization of Toxicologically Relevant Cd 2+ -L-Cysteine Complexes

The exposure of humans to Cd exerts adverse human health effects at low chronic exposure doses, but the underlying biomolecular mechanisms are incompletely understood. To gain insight into the toxicologically relevant chemistry of Cd 2+ in the bloodstream, we employed an anion-exchange HPLC coupled to a flame atomic absorption spectrometer (FAAS) using a mobile phase of 100 mM NaCl with 5 mM Tris-buffer (pH 7.4) to resemble protein-free blood plasma. The injection of Cd 2+ onto this HPLC-FAAS system was associated with the elution of a Cd peak that corresponded to [CdCl 3 ] - /[CdCl 4 ] 2- complexes. The addition of 0.1–10 mM L-cysteine (Cys) to the mobile phase significantly affected the retention behavior of Cd 2+ , which was rationalized by the on-column formation of mixed CdCysxCly complexes. From a toxicological point of view, the results obtained with 0.1 and 0.2 mM Cys were the most relevant because they resembled plasma concentrations. The corresponding Cd-containing (~30 μM) fractions were analyzed by X-ray absorption spectroscopy and revealed an increased sulfur coordination to Cd 2+ when the Cys concentration was increased from 0.1 to 0.2 mM. The putative formation of these toxicologically relevant Cd species in blood plasma was implicated in the Cd uptake into target organs and underscores the notion that a better understanding of the metabolism of Cd in the bloodstream is critical to causally link human exposure with organ-based toxicological effects.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Coloring Tetrahedral Semiconductors: Synthesis and Photoluminescence Enhancement of Ternary II-III 2 -VI 4 Colloidal Nanocrystals

Ternary tetrahedral II-III 2 -VI 4 semiconductors, where II is Zn or Cd, III In or Ga, and VI S, Se, or Te, are of interest in UV radiation detectors in medicine and space physics as well as CO 2 photoreduction under visible light. We synthesize colloidal II-III 2 -VI 4 semiconductor nanocrystals from readily available precursors and ascertain their ternary nature by structural and spectroscopic methods, including 77 Se solid-state NMR spectroscopy. The pyramidally shaped nanocrystals range between 2 and 12 nm and exhibit optical gaps of 2–3.9 eV. In the presence of excess anions on the particle surface, treatment with Lewis acidic, Z-type ligands results in better passivation and enhanced photoluminescence. Electronic structure calculations reveal the most stable, lowest energy polymorphs and coloring patterns. This work will pave the way toward more environmentally friendly, ternary semiconductors for optoelectronics and electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Thiol-Functionalized Adsorbents through Atomic Layer Deposition and Vapor-Phase Silanization for Heavy Metal Ion Removal

The removal of toxic heavy metal ions from water resources is crucial for environmental protection and public health. In this study, we address this challenge by developing a surface functionalization technique for the selective adsorption of these contaminants. Our approach involves atomic layer deposition (ALD) followed by vapor-phase silanization of porous substrates. We utilized porous silica gel powder (similar to 100 mu m particles, 89 m 2 /g surface area, similar to 30 nm pores) as an initial substrate. This powder was first coated with similar to 0.5 nm ALD Al 2 O 3 , followed by vapor-phase grafting of a thiol-functional silane. The modified powder, particularly in acidic conditions (pH = 4), showed high selectivity in adsorbing Cd(II), As(V), Pb(II), Hg(II), and Cu(II) heavy metal ions in mixed ion solutions over common benign ions (e.g., Na, K, Ca, and Mg). Langmuir adsorption isotherms and breakthrough adsorption studies were conducted to assess heavy metal binding affinity and revealed the order of Cd(II) < Pb(II) < Cu(II) < As(V) < Hg(II), with a significantly higher affinity for As(V) and Hg(II) ions. Time-dependent uptake studies demonstrated rapid removal of heavy metal ions from aqueous environments, with Hg(II) exhibiting the fastest adsorption kinetics on thiol-modified surfaces. Finally, these findings highlight the potential of ALD and vapor-phase silanization to create effective adsorbents for the targeted removal of hazardous contaminants from water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ba2Cd by Materials Project

CdBa2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CdBa2 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 4-coordinate geometry to four equivalent Cd atoms. All Ba–Cd bond lengths are 3.67 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Au by Materials Project

AuCd3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Au is bonded in a 4-coordinate geometry to four equivalent Cd atoms. All Au–Cd bond lengths are 2.85 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to two equivalent Au and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.00 Å. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Cd atoms. There are two shorter (3.07 Å) and four longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCdSn by Materials Project

CaCdSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four equivalent Cd and six equivalent Sn atoms. All Ca–Cd bond lengths are 3.04 Å. All Ca–Sn bond lengths are 3.51 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Sn atoms. All Cd–Sn bond lengths are 3.04 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSnAu by Materials Project

AuCdSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Au is bonded in a 4-coordinate geometry to six equivalent Cd and four equivalent Sn atoms. All Au–Cd bond lengths are 3.37 Å. All Au–Sn bond lengths are 2.92 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Au and four equivalent Sn atoms. All Cd–Sn bond lengths are 2.92 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhancing the Quantification of Critical Elements in WTE and Coal Ash via Alkaline Fusion: Superiority of Lithium Metaborate (LiBO 2 )

Ashes generated from coal combustion, as well as waste incineration, can be a potential source of critical elements necessary for the ongoing transition towards electrification and greener energy technologies. For the quantification of critical elements, traditional methods such as acid digestion are time-intensive and can fail to dissolve critical elements in refractory minerals. One potential solution is to adopt alkaline fusion for faster, total digestion. However, the role of flux choice and the subsequent digestion efficiency (DE) is unknown. Here, we report a systematic investigation on the feasibility of alkaline fusion with Lithium Metaborate (LiBO 2 ) and Lithium Tetraborate (Li 2 B 4 O 7 ) as fluxes for the digestion of two standard reference materials (BCR 176R and SRM 1633c). Our findings suggest that LiBO 2 yields higher DE values than Li 2 B 4 O 7 for several critical REEs and volatiles, such as Pb and Cd. Specifically, for REEs in SRM 1633c, the DE values with LiBO 2 are, on average, ~16 percent higher than those with Li 2 B 4 O 7 . Similarly, for Pb and Cd in BCR 176R, the DE values with LiBO 2 are ~20 percent higher than with Li 2 B 4 O 7 . These results suggest that LiBO 2 is a superior flux for rapid ash digestion.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Materials Data on Dy4CdCo by Materials Project

Dy4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Dy–Co bond lengths are 2.77 Å. All Dy–Cd bond lengths are 3.44 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Dy–Co bond lengths are 2.75 Å. Both Dy–Cd bond lengths are 3.46 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Dy–Co bond lengths are 3.42 Å. Both Dy–Cd bond lengths are 3.23 Å. Co is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4CdCo by Materials Project

Tb4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Tb–Co bond lengths are 2.77 Å. Both Tb–Cd bond lengths are 3.47 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Tb–Co bond lengths are 2.78 Å. All Tb–Cd bond lengths are 3.45 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Tb–Co bond lengths are 3.43 Å. Both Tb–Cd bond lengths are 3.25 Å. Co is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4CdRh by Materials Project

Tb4RhCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Tb–Rh bond lengths are 2.84 Å. All Tb–Cd bond lengths are 3.44 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Cd atoms. Both Tb–Rh bond lengths are 3.51 Å. Both Tb–Cd bond lengths are 3.28 Å. In the third Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent Cd atoms. Both Tb–Rh bond lengths are 2.83 Å. Both Tb–Cd bond lengths are 3.51 Å. Rh is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CdRu by Materials Project

La4RuCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All La–Ru bond lengths are 3.00 Å. All La–Cd bond lengths are 3.66 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent Cd atoms. Both La–Ru bond lengths are 2.86 Å. Both La–Cd bond lengths are 3.67 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Cd atoms. Both La–Ru bond lengths are 3.61 Å. Both La–Cd bond lengths are 3.46 Å. Ru is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of corner and face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CdPd by Materials Project

Pr4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Pr–Pd bond lengths are 2.97 Å. All Pr–Cd bond lengths are 3.57 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Pr–Pd bond lengths are 2.98 Å. Both Pr–Cd bond lengths are 3.63 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Pr–Pd bond lengths are 3.68 Å. Both Pr–Cd bond lengths are 3.46 Å. Pd is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CdIr by Materials Project

Pr4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Pr–Ir bond lengths are 2.93 Å. All Pr–Cd bond lengths are 3.60 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Pr–Ir bond lengths are 2.92 Å. Both Pr–Cd bond lengths are 3.64 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Pr–Ir bond lengths are 3.61 Å. Both Pr–Cd bond lengths are 3.43 Å. Ir is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4CdIr by Materials Project

Tb4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Tb–Ir bond lengths are 2.84 Å. All Tb–Cd bond lengths are 3.46 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Tb–Ir bond lengths are 2.83 Å. Both Tb–Cd bond lengths are 3.52 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Tb–Ir bond lengths are 3.50 Å. Both Tb–Cd bond lengths are 3.28 Å. Ir is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4CdPt by Materials Project

Nd4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Nd–Pt bond lengths are 2.94 Å. All Nd–Cd bond lengths are 3.57 Å. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Nd–Pt bond lengths are 2.94 Å. Both Nd–Cd bond lengths are 3.61 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Nd–Pt bond lengths are 3.65 Å. Both Nd–Cd bond lengths are 3.41 Å. Pt is bonded in a 6-coordinate geometry to nine Nd atoms. Cd is bonded to nine Nd and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗